Chemical Components in the PDB

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08G : Summary

Code

08G

One-letter code

X

Molecule name

1-[4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-1-phenylethyl]urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[4-(hydroxymethyl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1~{S})-1-phenylethyl]urea

Formula

C16 H17 N5 O2

Formal charge

0

Molecular weight

311.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO
Canonical SMILES CACTVS 3.385 C[C@H](NC(=O)Nc1cc2[nH]ncc2c(CO)n1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1ccccc1)NC(=O)Nc2cc3c(cn[nH]3)c(n2)CO

IUPAC InChI

InChI=1S/C16H17N5O2/c1-10(11-5-3-2-4-6-11)18-16(23)20-15-7-13-12(8-17-21-13)14(9-22)19-15/h2-8,10,22H,9H2,1H3,(H,17,21)(H2,18,19,20,23)/t10-/m0/s1

IUPAC InChI key

RAXZSEGXMBWYQK-JTQLQIEISA-N
08G

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-01

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned



08G : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N Y N 0 5.653 0.088 -0.336
2 C13 C C2 N Y N 0 4.197 0.108 -0.249
3 C14 C C3 N Y N 0 3.191 -0.851 -0.375
4 C15 C C4 N N N 0 3.553 -2.284 -0.67
5 C19 C C5 N Y N 0 -5.209 -0.871 -0.857
6 C20 C C6 N Y N 0 -6.454 -0.348 -1.151
7 C21 C C7 N Y N 0 -6.846 0.856 -0.596
8 C22 C C8 N Y N 0 -5.994 1.536 0.253
9 C01 C C9 N N N 0 -3.055 -1.457 1.686
10 C02 C C10 S N N 0 -3.003 -0.767 0.321
11 C04 C C11 N N N 0 -0.712 0.041 0.125
12 C07 C C12 N Y N 0 1.556 0.739 0.024
13 C08 C C13 N Y N 0 2.487 1.753 0.166
14 C09 C C14 N Y N 0 3.839 1.446 0.029
15 C18 C C15 N Y N 0 -4.358 -0.193 -0.004
16 C23 C C16 N Y N 0 -4.748 1.013 0.547
17 N03 N N1 N N N 0 -2.012 0.312 0.357
18 N06 N N2 N N N 0 0.199 1.034 0.158
19 N10 N N3 N Y N 0 5.001 2.16 0.099
20 N11 N N4 N Y N 0 6.081 1.3 -0.128
21 N17 N N5 N Y N 0 1.929 -0.509 -0.237
22 O05 O O1 N N N 0 -0.362 -1.098 -0.114
23 O16 O O2 N N N 0 3.743 -2.99 0.558
24 H1 H H1 N N N 0 6.267 -0.779 -0.534
25 H2 H H2 N N N 0 2.749 -2.752 -1.238
26 H3 H H3 N N N 0 4.474 -2.313 -1.253
27 H4 H H4 N N N 0 -4.902 -1.811 -1.291
28 H5 H H5 N N N 0 -7.12 -0.879 -1.814
29 H6 H H6 N N N 0 -7.819 1.265 -0.826
30 H7 H H7 N N N 0 -6.3 2.477 0.686
31 H8 H H8 N N N 0 -2.075 -1.872 1.921
32 H9 H H9 N N N 0 -3.335 -0.731 2.449
33 H10 H H10 N N N 0 -3.792 -2.259 1.659
34 H11 H H11 N N N 0 -2.723 -1.492 -0.443
35 H12 H H12 N N N 0 2.171 2.763 0.378
36 H13 H H13 N N N 0 -4.082 1.545 1.21
37 H14 H H14 N N N 0 -2.292 1.221 0.548
38 H15 H H15 N N N 0 -0.089 1.953 0.275
39 H16 H H16 N N N 0 5.067 3.111 0.277
40 H17 H H17 N N N 0 3.979 -3.921 0.444



08G : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C22 C21 C C doub 1.38 N Y
2 C22 C23 C C sing 1.38 N Y
3 C21 C20 C C sing 1.38 N Y
4 C23 C18 C C doub 1.38 N Y
5 C20 C19 C C doub 1.38 N Y
6 C18 C19 C C sing 1.38 N Y
7 C18 C02 C C sing 1.51 N N
8 N03 C02 N C sing 1.47 N N
9 N03 C04 N C sing 1.35 N N
10 C02 C01 C C sing 1.53 N N
11 C04 O05 C O doub 1.22 N N
12 C04 N06 C N sing 1.35 N N
13 N06 C07 N C sing 1.4 N N
14 C07 N17 C N sing 1.33 N Y
15 C07 C08 C C doub 1.38 N Y
16 N17 C14 N C doub 1.31 N Y
17 C08 C09 C C sing 1.39 N Y
18 O16 C15 O C sing 1.43 N N
19 C14 C15 C C sing 1.51 N N
20 C14 C13 C C sing 1.4 N Y
21 C09 C13 C C doub 1.41 N Y
22 C09 N10 C N sing 1.37 N Y
23 C13 C12 C C sing 1.46 N Y
24 N10 N11 N N sing 1.4 N Y
25 C12 N11 C N doub 1.3 N Y
26 C12 H1 C H sing 1.08 N N
27 C15 H2 C H sing 1.09 N N
28 C15 H3 C H sing 1.09 N N
29 C19 H4 C H sing 1.08 N N
30 C20 H5 C H sing 1.08 N N
31 C21 H6 C H sing 1.08 N N
32 C22 H7 C H sing 1.08 N N
33 C01 H8 C H sing 1.09 N N
34 C01 H9 C H sing 1.09 N N
35 C01 H10 C H sing 1.09 N N
36 C02 H11 C H sing 1.09 N N
37 C08 H12 C H sing 1.08 N N
38 C23 H13 C H sing 1.08 N N
39 N03 H14 N H sing 0.97 N N
40 N06 H15 N H sing 0.97 N N
41 N10 H16 N H sing 0.97 N N
42 O16 H17 O H sing 0.97 N N



08G : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
08G 7opm Open in New Window Bound ligand 1 1